ACCESSION: MSBNK-BAFG-CSL23111016748
RECORD_TITLE: Carebastine; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Carebastine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₃₂H₃₇NO₄
CH$EXACT_MASS: 499.2723
CH$SMILES: CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)O
CH$IUPAC: InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
CH$LINK: CAS 90729-42-3
CH$LINK: INCHIKEY XGHOVGYJHWQGCC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.045 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 500.2796
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014i-2900000000-d750fd48f17e923e368d
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39.0228 8.7 16
  51.0226 5.3 10
  63.0226 9 17
  65.0382 39.7 76
  77.0382 69.1 132
  78.0457 16.3 31
  79.0537 8.2 15
  89.0379 31.7 60
  90.0458 33.6 64
  91.054 203.9 392
  102.0458 29.1 55
  103.0538 73.8 141
  115.0541 288.3 554
  116.0616 12.9 24
  117.0696 128.6 247
  118.0773 67.8 130
  126.0459 22.5 43
  127.053 10.2 19
  128.0615 55.5 106
  131.0484 19.9 38
  139.0539 33.9 65
  141.0696 20.3 39
  150.046 22.8 43
  151.0538 80.2 154
  152.062 287.9 553
  163.0538 38.5 74
  164.0619 80.4 154
  165.0701 519.3 999
  166.0778 10.5 20
//